tert-butyl-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]carbamic acid

C18H25F3N2O5 — CID 118253221

IUPACtert-butyl-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cc(OCCN2CCOCC2)cc(OC(F)(F)F)c1
InChIInChI=1S/C18H25F3N2O5/c1-17(2,3)23(16(24)25)13-10-14(12-15(11-13)28-18(19,20)21)27-9-6-22-4-7-26-8-5-22/h10-12H,4-9H2,1-3H3,(H,24,25)
InChIKeyGPOSZRHFDCXIEZ-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.58
Rot. Bonds6

About tert-butyl-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]carbamic acid

tert-butyl-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]carbamic acid (PubChem CID 118253221) has the molecular formula C18H25F3N2O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is tert-butyl-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]carbamic acid
PubChem CID118253221
Molecular FormulaC18H25F3N2O5
Molecular Weight406.40 g/mol
Exact Mass406.17
IUPAC Nametert-butyl-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cc(OCCN2CCOCC2)cc(OC(F)(F)F)c1
InChIInChI=1S/C18H25F3N2O5/c1-17(2,3)23(16(24)25)13-10-14(12-15(11-13)28-18(19,20)21)27-9-6-22-4-7-26-8-5-22/h10-12H,4-9H2,1-3H3,(H,24,25)
InChIKeyGPOSZRHFDCXIEZ-UHFFFAOYSA-N
XLogP3.58
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]carbamic acid?
The IUPAC name of tert-butyl-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]carbamic acid (CID 118253221) is tert-butyl-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]carbamic acid?
The canonical SMILES for tert-butyl-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]carbamic acid is CC(C)(C)N(C(=O)O)c1cc(OCCN2CCOCC2)cc(OC(F)(F)F)c1.
What is the InChIKey of tert-butyl-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]carbamic acid?
The InChIKey is GPOSZRHFDCXIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O5/c1-17(2,3)23(16(24)25)13-10-14(12-15(11-13)28-18(19,20)21)27-9-6-22-4-7-26-8-5-22/h10-12H,4-9H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]carbamic acid?
tert-butyl-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]carbamic acid has a molecular weight of 406.40 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]carbamic acid is sourced from PubChem (CID 118253221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).